H-bAla(2S-OH,3S-Bn)-Val-Pro-D-Hyp-OH
| Internal ID | edb2c389-d7ee-4bf1-8c57-49c5b0a31b31 |
| Taxonomy | Organic acids and derivatives > Peptidomimetics > Hybrid peptides |
| IUPAC Name | (2R,4S)-1-[(2S)-1-[(2S)-2-[[(2S,3S)-3-amino-2-hydroxy-4-phenylbutanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]-4-hydroxypyrrolidine-2-carboxylic acid |
| SMILES (Canonical) | CC(C)C(C(=O)N1CCCC1C(=O)N2CC(CC2C(=O)O)O)NC(=O)C(C(CC3=CC=CC=C3)N)O |
| SMILES (Isomeric) | CC(C)[C@@H](C(=O)N1CCC[C@H]1C(=O)N2C[C@H](C[C@@H]2C(=O)O)O)NC(=O)[C@H]([C@H](CC3=CC=CC=C3)N)O |
| InChI | InChI=1S/C25H36N4O7/c1-14(2)20(27-22(32)21(31)17(26)11-15-7-4-3-5-8-15)24(34)28-10-6-9-18(28)23(33)29-13-16(30)12-19(29)25(35)36/h3-5,7-8,14,16-21,30-31H,6,9-13,26H2,1-2H3,(H,27,32)(H,35,36)/t16-,17-,18-,19+,20-,21-/m0/s1 |
| InChI Key | SWITUXFHGUGTCX-OLGWUGKESA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C25H36N4O7 |
| Molecular Weight | 504.60 g/mol |
| Exact Mass | 504.25839950 g/mol |
| Topological Polar Surface Area (TPSA) | 174.00 Ų |
| XlogP | -2.20 |
| Atomic LogP (AlogP) | -0.90 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 9 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.7093 | 70.93% |
| Caco-2 | - | 0.8364 | 83.64% |
| Blood Brain Barrier | - | 0.9500 | 95.00% |
| Human oral bioavailability | + | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.6533 | 65.33% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8952 | 89.52% |
| OATP1B3 inhibitior | + | 0.9330 | 93.30% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | - | 0.6672 | 66.72% |
| P-glycoprotein inhibitior | - | 0.5055 | 50.55% |
| P-glycoprotein substrate | + | 0.8081 | 80.81% |
| CYP3A4 substrate | + | 0.6462 | 64.62% |
| CYP2C9 substrate | - | 0.5959 | 59.59% |
| CYP2D6 substrate | - | 0.7684 | 76.84% |
| CYP3A4 inhibition | - | 0.9660 | 96.60% |
| CYP2C9 inhibition | - | 0.9284 | 92.84% |
| CYP2C19 inhibition | - | 0.8539 | 85.39% |
| CYP2D6 inhibition | - | 0.9591 | 95.91% |
| CYP1A2 inhibition | - | 0.9426 | 94.26% |
| CYP2C8 inhibition | - | 0.8305 | 83.05% |
| CYP inhibitory promiscuity | - | 0.9540 | 95.40% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8600 | 86.00% |
| Carcinogenicity (trinary) | Non-required | 0.6596 | 65.96% |
| Eye corrosion | - | 0.9917 | 99.17% |
| Eye irritation | - | 0.9633 | 96.33% |
| Skin irritation | - | 0.7791 | 77.91% |
| Skin corrosion | - | 0.9345 | 93.45% |
| Ames mutagenesis | - | 0.8100 | 81.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5423 | 54.23% |
| Micronuclear | + | 0.8800 | 88.00% |
| Hepatotoxicity | + | 0.6481 | 64.81% |
| skin sensitisation | - | 0.8913 | 89.13% |
| Respiratory toxicity | + | 0.9778 | 97.78% |
| Reproductive toxicity | + | 0.9667 | 96.67% |
| Mitochondrial toxicity | + | 0.9000 | 90.00% |
| Nephrotoxicity | - | 0.8373 | 83.73% |
| Acute Oral Toxicity (c) | III | 0.5888 | 58.88% |
| Estrogen receptor binding | + | 0.6286 | 62.86% |
| Androgen receptor binding | + | 0.6502 | 65.02% |
| Thyroid receptor binding | - | 0.5654 | 56.54% |
| Glucocorticoid receptor binding | + | 0.5615 | 56.15% |
| Aromatase binding | - | 0.6208 | 62.08% |
| PPAR gamma | + | 0.5782 | 57.82% |
| Honey bee toxicity | - | 0.8810 | 88.10% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.6700 | 67.00% |
| Fish aquatic toxicity | - | 0.4798 | 47.98% |
Proven Targets:
| CHEMBL ID | UniProt ID | Name | Min activity | Assay type | Source |
|---|---|---|---|---|---|
| No proven targets yet! | |||||
Predicted Targets (via Super-PRED):
| CHEMBL ID | UniProt ID | Name | Probability | Model accuracy |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 99.46% | 98.95% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 98.42% | 90.17% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 98.03% | 83.82% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.23% | 96.09% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 96.65% | 98.33% |
| CHEMBL4394 | Q9NYA1 | Sphingosine kinase 1 | 92.08% | 96.03% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 92.03% | 100.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 91.47% | 95.89% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.29% | 95.56% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 90.37% | 90.71% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 88.91% | 97.64% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.30% | 97.09% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 86.99% | 95.89% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 85.36% | 95.58% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 85.26% | 100.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 85.23% | 93.56% |
| CHEMBL5028 | O14672 | ADAM10 | 84.58% | 97.50% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 83.52% | 100.00% |
| CHEMBL3202 | P48147 | Prolyl endopeptidase | 83.03% | 90.65% |
| CHEMBL2327 | P21452 | Neurokinin 2 receptor | 82.39% | 98.89% |
| CHEMBL274 | P51681 | C-C chemokine receptor type 5 | 81.23% | 98.77% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 80.55% | 93.00% |
| CHEMBL4979 | P13866 | Sodium/glucose cotransporter 1 | 80.42% | 98.24% |
| CHEMBL1907599 | P05556 | Integrin alpha-4/beta-1 | 80.19% | 92.86% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 80.09% | 90.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
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| There are no matching plants. |
| PubChem | 162972529 |
| LOTUS | LTS0170844 |
| wikiData | Q105262704 |